Structure Database (LMSD)

Common Name
Dichloroacetic acid
Systematic Name
2,2-dichloroacetic acid
Synonyms
LM ID
LMFA01090070
Formula
C2H2Cl2O2
Exact Mass
Calculate m/z
127.943186
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagopsis taxiformis (#260499)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
JXTHNDFMNIQAHM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
SMILES (Click to copy)
C(C(Cl)Cl)(=O)O

Other Databases

KEGG ID
C11149
CHEBI ID
36386
PubChem CID
6597
PDB ID
TF4

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 88.52
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.16
Molar Refractivity 23.64

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